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Items: 1 to 20 of 25

1.

Comment on "Predicting reaction performance in C-N cross-coupling using machine learning".

Chuang KV, Keiser MJ.

Science. 2018 Nov 16;362(6416). pii: eaat8603. doi: 10.1126/science.aat8603.

PMID:
30442776
2.

Adversarial Controls for Scientific Machine Learning.

Chuang KV, Keiser MJ.

ACS Chem Biol. 2018 Oct 19;13(10):2819-2821. doi: 10.1021/acschembio.8b00881.

PMID:
30336670
3.

The Psychiatric Cell Map Initiative: A Convergent Systems Biological Approach to Illuminating Key Molecular Pathways in Neuropsychiatric Disorders.

Willsey AJ, Morris MT, Wang S, Willsey HR, Sun N, Teerikorpi N, Baum TB, Cagney G, Bender KJ, Desai TA, Srivastava D, Davis GW, Doudna J, Chang E, Sohal V, Lowenstein DH, Li H, Agard D, Keiser MJ, Shoichet B, von Zastrow M, Mucke L, Finkbeiner S, Gan L, Sestan N, Ward ME, Huttenhain R, Nowakowski TJ, Bellen HJ, Frank LM, Khokha MK, Lifton RP, Kampmann M, Ideker T, State MW, Krogan NJ.

Cell. 2018 Jul 26;174(3):505-520. doi: 10.1016/j.cell.2018.06.016. Review.

PMID:
30053424
4.

Predicted Biological Activity of Purchasable Chemical Space.

Irwin JJ, Gaskins G, Sterling T, Mysinger MM, Keiser MJ.

J Chem Inf Model. 2018 Jan 22;58(1):148-164. doi: 10.1021/acs.jcim.7b00316. Epub 2017 Dec 29.

5.

Evolutionarily Conserved Roles for Blood-Brain Barrier Xenobiotic Transporters in Endogenous Steroid Partitioning and Behavior.

Hindle SJ, Munji RN, Dolghih E, Gaskins G, Orng S, Ishimoto H, Soung A, DeSalvo M, Kitamoto T, Keiser MJ, Jacobson MP, Daneman R, Bainton RJ.

Cell Rep. 2017 Oct 31;21(5):1304-1316. doi: 10.1016/j.celrep.2017.10.026.

6.

A Simple Representation of Three-Dimensional Molecular Structure.

Axen SD, Huang XP, Cáceres EL, Gendelev L, Roth BL, Keiser MJ.

J Med Chem. 2017 Sep 14;60(17):7393-7409. doi: 10.1021/acs.jmedchem.7b00696. Epub 2017 Aug 8.

7.

Zebrafish behavioral profiling identifies multitarget antipsychotic-like compounds.

Bruni G, Rennekamp AJ, Velenich A, McCarroll M, Gendelev L, Fertsch E, Taylor J, Lakhani P, Lensen D, Evron T, Lorello PJ, Huang XP, Kolczewski S, Carey G, Caldarone BJ, Prinssen E, Roth BL, Keiser MJ, Peterson RT, Kokel D.

Nat Chem Biol. 2016 Jul;12(7):559-66. doi: 10.1038/nchembio.2097. Epub 2016 May 30.

8.

Polygenic overlap between schizophrenia risk and antipsychotic response: a genomic medicine approach.

Ruderfer DM, Charney AW, Readhead B, Kidd BA, Kähler AK, Kenny PJ, Keiser MJ, Moran JL, Hultman CM, Scott SA, Sullivan PF, Purcell SM, Dudley JT, Sklar P.

Lancet Psychiatry. 2016 Apr;3(4):350-7. doi: 10.1016/S2215-0366(15)00553-2. Epub 2016 Feb 23.

9.

Leveraging Large-scale Behavioral Profiling in Zebrafish to Explore Neuroactive Polypharmacology.

McCarroll MN, Gendelev L, Keiser MJ, Kokel D.

ACS Chem Biol. 2016 Apr 15;11(4):842-9. doi: 10.1021/acschembio.5b00800. Epub 2016 Feb 17.

10.

Prediction and validation of enzyme and transporter off-targets for metformin.

Yee SW, Lin L, Merski M, Keiser MJ, Gupta A, Zhang Y, Chien HC, Shoichet BK, Giacomini KM.

J Pharmacokinet Pharmacodyn. 2015 Oct;42(5):463-75. doi: 10.1007/s10928-015-9436-y. Epub 2015 Sep 3.

11.

Systems pharmacology augments drug safety surveillance.

Lorberbaum T, Nasir M, Keiser MJ, Vilar S, Hripcsak G, Tatonetti NP.

Clin Pharmacol Ther. 2015 Feb;97(2):151-8. doi: 10.1002/cpt.2. Epub 2014 Dec 20.

12.

In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding.

Lemieux GA, Keiser MJ, Sassano MF, Laggner C, Mayer F, Bainton RJ, Werb Z, Roth BL, Shoichet BK, Ashrafi K.

PLoS Biol. 2013 Nov;11(11):e1001712. doi: 10.1371/journal.pbio.1001712. Epub 2013 Nov 19.

13.

Large-scale prediction and testing of drug activity on side-effect targets.

Lounkine E, Keiser MJ, Whitebread S, Mikhailov D, Hamon J, Jenkins JL, Lavan P, Weber E, Doak AK, Côté S, Shoichet BK, Urban L.

Nature. 2012 Jun 10;486(7403):361-7. doi: 10.1038/nature11159.

14.

Chemical informatics and target identification in a zebrafish phenotypic screen.

Laggner C, Kokel D, Setola V, Tolia A, Lin H, Irwin JJ, Keiser MJ, Cheung CY, Minor DL Jr, Roth BL, Peterson RT, Shoichet BK.

Nat Chem Biol. 2011 Dec 18;8(2):144-6. doi: 10.1038/nchembio.732.

15.

The chemical basis of pharmacology.

Keiser MJ, Irwin JJ, Shoichet BK.

Biochemistry. 2010 Dec 7;49(48):10267-76. doi: 10.1021/bi101540g. Epub 2010 Nov 12. Review.

16.

The presynaptic component of the serotonergic system is required for clozapine's efficacy.

Yadav PN, Abbas AI, Farrell MS, Setola V, Sciaky N, Huang XP, Kroeze WK, Crawford LK, Piel DA, Keiser MJ, Irwin JJ, Shoichet BK, Deneris ES, Gingrich J, Beck SG, Roth BL.

Neuropsychopharmacology. 2011 Feb;36(3):638-51. doi: 10.1038/npp.2010.195. Epub 2010 Nov 3.

18.

Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.

Ferreira RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ, Shoichet BK.

J Med Chem. 2010 Jul 8;53(13):4891-905. doi: 10.1021/jm100488w.

19.

Prediction and evaluation of protein farnesyltransferase inhibition by commercial drugs.

DeGraw AJ, Keiser MJ, Ochocki JD, Shoichet BK, Distefano MD.

J Med Chem. 2010 Mar 25;53(6):2464-71. doi: 10.1021/jm901613f.

20.

Predicting new molecular targets for known drugs.

Keiser MJ, Setola V, Irwin JJ, Laggner C, Abbas AI, Hufeisen SJ, Jensen NH, Kuijer MB, Matos RC, Tran TB, Whaley R, Glennon RA, Hert J, Thomas KL, Edwards DD, Shoichet BK, Roth BL.

Nature. 2009 Nov 12;462(7270):175-81. doi: 10.1038/nature08506. Epub 2009 Nov 1.

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